1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione

C13H21F3N2O3 — CID 63828730

IUPAC1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(NCCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-9(4-2)18-11(19)7-10(12(18)20)17-5-6-21-8-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyWCODSBVNVYIMJZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.47
Rot. Bonds8

About 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione

1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione (PubChem CID 63828730) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
PubChem CID63828730
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(NCCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-9(4-2)18-11(19)7-10(12(18)20)17-5-6-21-8-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyWCODSBVNVYIMJZ-UHFFFAOYSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione (CID 63828730) is 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione is CCC(CC)N1C(=O)CC(NCCOCC(F)(F)F)C1=O.
What is the InChIKey of 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is WCODSBVNVYIMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-9(4-2)18-11(19)7-10(12(18)20)17-5-6-21-8-13(14,15)16/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione?
1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 310.32 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 63828730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).